Spontaneous Conformational Changes in the E. coli GroEL Subunit from All-Atom Molecular Dynamics Simulations

by Sliozberg, Yelena, Abrams, Cameron F.
Published 2007

Ligand Escape Pathways and (Un)Binding Free Energy Calculations for the Hexameric Insulin-Phenol Complex

by Vashisth, Harish, Abrams, Cameron F.
Published 2008

A mechanism by which binding of the broadly neutralizing antibody b12 unfolds the inner domain α1 helix in an engineered HIV-1 gp120

by Emileh, Ali, Abrams, Cameron F.
Published 2011

Energetics and mechanism of the normal-to-amyloidogenic isomerization of β2-microglobulin: On-the-fly string method calculations

by Stober, Spencer T., Abrams, Cameron F.
Published 2012

Enhanced meta-analysis of acetylcholine binding protein structures reveals conformational signatures of agonism in nicotinic receptors

by Stober, Spencer T, Abrams, Cameron F
Published 2012

A computational study of water and CO migration sites and channels inside myoglobin

by Lapelosa, Mauro, Abrams, Cameron F.
Published 2013

Transition-Path Theory Calculations on Non-Uniform Meshes in Two and Three Dimensions using Finite Elements

by Lapelosa, Mauro, Abrams, Cameron F.
Published 2013

Oxygen Pathways and Allostery in Monomeric Sarcosine Oxidase via Single-Sweep Free-Energy Reconstruction

by Bucci, Anthony, Abrams, Cameron F.
Published 2014

Large-scale conformational sampling of proteins using temperature-accelerated molecular dynamics

by Abrams, Cameron F., Vanden-Eijnden, Eric
Published 2010

All-Atom Models of the Membrane-Spanning Domain of HIV-1 gp41 from Metadynamics

by Gangupomu, Vamshi K., Abrams, Cameron F.
Published 2010

On-the-fly free energy parameterization via temperature accelerated molecular dynamics

by Abrams, Cameron F., Vanden-Eijnden, Eric
Published 2012

Dynamics of Lipids, Cholesterol, and Transmembrane α-Helices from Microsecond Molecular Dynamics Simulations

by Baker, Michelle K., Abrams, Cameron F.
Published in J Phys Chem B (2014)

Energetics of Flap Opening in HIV-1 Protease: String Method Calculations

by Gardner, Jasmine M., Abrams, Cameron F.
Published in J Phys Chem B (2019)

“DFG-Flip” in the Insulin Receptor Kinase Is Facilitated by a Helical Intermediate State of the Activation Loop

by Vashisth, Harish, Maragliano, Luca, Abrams, Cameron F.
Published 2012

Polymorphism at 129 dictates metastable conformations of the human prion protein N-terminal β-sheet

by Paz, S. Alexis, Vanden-Eijnden, Eric, Abrams, Cameron F.
Published in Chem Sci (2017)

Mapping saddles and minima on free energy surfaces using multiple climbing strings

by Shrivastav, Gourav, Vanden-Eijnden, Eric, Abrams, Cameron F.
Published in J Chem Phys (2019)

Characterization of the water defect at the HIV-1 gp41 membrane spanning domain in bilayers with and without cholesterol using molecular simulations

by Baker, Michelle K., Gangupomu, Vamshi K., Abrams, Cameron F.
Published 2014

Roles of Conserved Tryptophans in Trimerization of HIV-1 Membrane-Proximal External Regions: Implications for Virucidal Design via Alchemical Free-Energy Molecular Simulations

by Gossert, Steven T., Parajuli, Bibek, Chaiken, Irwin, Abrams, Cameron F.
Published in Proteins (2018)

Roles of variable linker length in dual acting virucidal entry inhibitors on HIV‐1 potency via on‐the‐fly free energy molecular simulations

by Gossert, Steven T., Parajuli, Bibek, Chaiken, Irwin, Abrams, Cameron F.
Published in Protein Sci (2020)

Specific Noncovalent Interactions Determine Optimal Structure of a Buried Ligand Moiety: QM/MM and Pure QM Modeling of Complexes of the Small-Molecule CD4 Mimetics and HIV-1 gp120

by Moraca, Francesca, Rinaldo, David, Smith, Amos B., Abrams, Cameron F.
Published in ChemMedChem (2018)